From 49ac8bc5de26ca501b30520ba2c2c09aa1dfa528 Mon Sep 17 00:00:00 2001 From: Germann Elsa Sylvia Date: Fri, 5 May 2023 12:53:40 +0200 Subject: [PATCH] FIX: spack develop modules.yaml problem + install new gromacs with openmpi --- env/rhel7/sysconfigs/modules.yaml | 8 +- env/sles15/stable/spack.lock | 15391 ++++--------------------- env/sles15/stable/spack.yaml | 3 +- env/sles15/sysconfigs/compilers.yaml | 14 + env/sles15/sysconfigs/modules.yaml | 6 +- env/sles15/sysconfigs/packages.yaml | 18 +- 6 files changed, 2244 insertions(+), 13196 deletions(-) diff --git a/env/rhel7/sysconfigs/modules.yaml b/env/rhel7/sysconfigs/modules.yaml index 44e38a6..b2f43b2 100644 --- a/env/rhel7/sysconfigs/modules.yaml +++ b/env/rhel7/sysconfigs/modules.yaml @@ -12,7 +12,7 @@ modules: 'json-glib','kbproto', 'pixman', 'pkg-config', 'pmix', 'libaio', 'libbsd', 'libedit','libepoxy','libevent','libffi','libfontenc', 'libgcrypt','libgpg-error','libice','libiconv', 'libidn2','libjwt', 'libmd',' randrproto', 'readline', 'recordproto','renderproto', 'shared-mime-info', 'sqlite','libpciaccess','libpthread-stubs', 'libsm','libsodium','libtool', 'libunistring', 'libx11', 'libxau', - 'lixcb', 'util-linux-uuid', 'util-macros', 'xcb-proto', 'xextproto', 'xkbcomp','xkbdata','xmlto','xproto','xrandr','xz','zlib', + 'lixcb', 'util-linux-uuid', 'util-macros', 'xcb-proto', 'xextproto', 'xkbcomp','xkbdata','xmlto','xproto','xz','zlib', 'libxcrypt', 'libxdmcp', 'libxext', 'libxfixes', 'xtrans', 'zstd', 'librsvg', 'libxfont', 'libxcb', 'fribidi', 'kokkos-nvcc-wrapper'] all: autoload: direct @@ -61,8 +61,7 @@ modules: environment: prepend_path: ${PACKAGE}_PATH: '{prefix}' - LIBRARY_PATH: '{prefix}/lib64/stubs' - LIBRARY_PATH: '{prefix}/targets/x86_64-linux/lib/stubs' + LIBRARY_PATH: '{prefix}/lib64/stubs:{prefix}/targets/x86_64-linux/lib/stubs' set: ${PACKAGE}_DIR: '{prefix}' ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' @@ -75,8 +74,7 @@ modules: ${PACKAGE}_DIR: '{prefix}' ${PACKAGE}_HOME: '{prefix}' ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib64' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib:{prefix}/lib64' ${PACKAGE}_PREFIX: '{prefix}' ${PACKAGE}_ROOT: '{prefix}' ${PACKAGE}_VERSION: '{version}' diff --git a/env/sles15/stable/spack.lock b/env/sles15/stable/spack.lock index c0c5572..b937233 100644 --- a/env/sles15/stable/spack.lock +++ b/env/sles15/stable/spack.lock @@ -6,15 +6,15 @@ }, "roots": [ { - "hash": "r4k63g43wab56uidvgrolrwgoeeuqsvq", + "hash": "po4skcgd6pbm4vmaultcmqflrkxhfcru", "spec": "gromacs@2021.7%aocc@3.1.0 ^cray-mpich" }, { - "hash": "gd2gy46rmo2pidg44fftraeltfebinbk", + "hash": "gwd4wmhtxtm6kntzflnxns33dwcog5ka", "spec": "gromacs@2021.7%cce@13.0.0 ^cray-mpich" }, { - "hash": "knrhdektvbmurkj36hv6wzupuhd5kdqc", + "hash": "6wc4zlddzufpsikujnwu3shqtg7ycvbs", "spec": "trilinos@11.14.3%gcc@7.5.0+cuda+mpi~tpetra cuda_arch=60 ^openblas ^openmpi@4.1.5" }, { @@ -22,7 +22,7 @@ "spec": "gams@31.1.1%gcc@11.2.0 ^cray-mpich" }, { - "hash": "bnnwbrpu2fjxt4zt3623njpg5hutgyap", + "hash": "svnhig7wklk354ez4gv4tq7p2s6asloa", "spec": "gromacs@2022.5%gcc@11.2.0+mpi ^cray-mpich" }, { @@ -30,24 +30,28 @@ "spec": "h5hut@2.0.0rc3%gcc@11.2.0+mpi ^cray-mpich" }, { - "hash": "n3v7oir3tt4ncu5vgge3kom6jg54swh6", + "hash": "3ea2pntmmzatgcsgrzxxyr5tyjtwiidj", "spec": "lammps@20221222%gcc@11.2.0 ^cray-mpich" }, { - "hash": "zzt72pjwzmsalm47bcwhbdwiebe6wsnp", + "hash": "wj25dzvv63gpfc4vo6lqumdjyzt3qsvl", "spec": "trilinos@13.4.1%gcc@11.2.0~fortran ^cray-mpich" }, { - "hash": "drfxkvyg5cdmcgwyvjuwgmwulurlpbbq", + "hash": "c7gmsq4uy6em3zqwo5y5spvvmkw6cyiu", "spec": "quantum-espresso@7.0%nvhpc@20.9+cuda+mpi ^cray-mpich" }, { - "hash": "y4n3zb2mwl4bv4ibh3745vvn4v4txlcq", - "spec": "gromacs@2021.7%oneapi@2021.2.0 ^cray-mpich" + "hash": "3lz7oftxxjrsig2zq6ysb2gkgx66y4n7", + "spec": "gromacs@2023.1%oneapi@2021.2.0 ^cmake@3.25.2%gcc@7.5.0 ^cray-mpich" + }, + { + "hash": "murktlyzkvuvpwipphjdqoludsycau5i", + "spec": "gromacs@2023.1%oneapi@2021.2.0 ^cmake@3.25.2%gcc@7.5.0 ^openmpi%oneapi" } ], "concrete_specs": { - "r4k63g43wab56uidvgrolrwgoeeuqsvq": { + "po4skcgd6pbm4vmaultcmqflrkxhfcru": { "name": "gromacs", "version": "2021.7", "arch": { @@ -97,11 +101,12 @@ "parameters": { "blas": false, "build_system": "cmake", - "build_type": "RelWithDebInfo", + "build_type": "Release", "cp2k": false, "cuda": false, "cycle_subcounters": false, "double": false, + "generator": "make", "hwloc": true, "ipo": false, "lapack": false, @@ -121,7 +126,7 @@ "ldflags": [], "ldlibs": [] }, - "package_hash": "iw57qmwmlu2wbuubma6jmqwrlzmeo5hyjbsbcccb4g4vs4tsvs3q====", + "package_hash": "b23cvnqjxmudxkhsi3m44khq725p2vplkcud725azie4n4kn7sra====", "dependencies": [ { "name": "cmake", @@ -146,16 +151,23 @@ "link" ] }, + { + "name": "gmake", + "hash": "flzxzb57l4icrcaljyphl6ggxh5iiddp", + "type": [ + "build" + ] + }, { "name": "hwloc", - "hash": "c3f5m2wp4yjdl43gkq3gka4j5yvd3dly", + "hash": "ulkaqk6st26vjkxs7hsrby57gqrxd7a7", "type": [ "build", "link" ] } ], - "hash": "r4k63g43wab56uidvgrolrwgoeeuqsvq" + "hash": "po4skcgd6pbm4vmaultcmqflrkxhfcru" }, "ysxeo3oeswipy2mnu4v3hozmz7rdu66z": { "name": "cmake", @@ -376,9 +388,9 @@ "package_hash": "3k3lxxsmxktgkdnaosjgu44fyyvpypoujh6ovezzx6mlxhtoju4a====", "hash": "sxmnxistzvydggrkxwhyqqidzkxy7hb2" }, - "c3f5m2wp4yjdl43gkq3gka4j5yvd3dly": { - "name": "hwloc", - "version": "2.9.0", + "flzxzb57l4icrcaljyphl6ggxh5iiddp": { + "name": "gmake", + "version": "4.2.1", "arch": { "platform": "linux", "platform_os": "sles15", @@ -423,6 +435,79 @@ "version": "7.5.0" }, "namespace": "builtin", + "parameters": { + "build_system": "autotools", + "guile": false, + "patches": [ + "ca60bd9c1a1b35bc0dc58b6a4a19d5c2651f7a94a4b22b2c5ea001a1ca7a8a7f", + "fe5b60d091c33f169740df8cb718bf4259f84528b42435194ffe0dd5b79cd125" + ], + "cflags": [], + "cppflags": [], + "cxxflags": [], + "fflags": [], + "ldflags": [], + "ldlibs": [] + }, + "external": { + "path": "/usr", + "module": null, + "extra_attributes": {} + }, + "patches": [ + "fe5b60d091c33f169740df8cb718bf4259f84528b42435194ffe0dd5b79cd125", + "ca60bd9c1a1b35bc0dc58b6a4a19d5c2651f7a94a4b22b2c5ea001a1ca7a8a7f" + ], + "package_hash": "re5cq57zix7tjkdgqw2o2ry7uwbqennanl7xjzp3ev3rvp5wlx2q====", + "hash": "flzxzb57l4icrcaljyphl6ggxh5iiddp" + }, + "ulkaqk6st26vjkxs7hsrby57gqrxd7a7": { + "name": "hwloc", + "version": "2.9.1", + "arch": { + "platform": "linux", + "platform_os": "sles15", + "target": { + "name": "zen", + "vendor": "AuthenticAMD", + "features": [ + "abm", + "aes", + "avx", + "avx2", + "bmi1", + "bmi2", + "clflushopt", + "clzero", + "cx16", + "f16c", + "fma", + "fsgsbase", + "mmx", + "movbe", + "pclmulqdq", + "popcnt", + "rdseed", + "sse", + "sse2", + "sse4_1", + "sse4_2", + "sse4a", + "ssse3", + "xsavec", + "xsaveopt" + ], + "generation": 0, + "parents": [ + "x86_64_v3" + ] + } + }, + "compiler": { + "name": "aocc", + "version": "3.1.0" + }, + "namespace": "builtin", "parameters": { "build_system": "autotools", "cairo": false, @@ -447,7 +532,7 @@ "ldflags": [], "ldlibs": [] }, - "package_hash": "zt64smv7qvwopmocdgmlfgopbk3yza7rrbwkmu5t3mnofeq4fjlq====", + "package_hash": "mycljz5ugpik6k3lijrscndbuem5s4pipg5lmtprxxeyiemldxva====", "dependencies": [ { "name": "libpciaccess", @@ -475,13 +560,13 @@ }, { "name": "pkg-config", - "hash": "2gf47lm44wrkwrbpejkqnrwuw555qwdd", + "hash": "mkdto4oojobdzfsllxksopts5gmvfhm7", "type": [ "build" ] } ], - "hash": "c3f5m2wp4yjdl43gkq3gka4j5yvd3dly" + "hash": "ulkaqk6st26vjkxs7hsrby57gqrxd7a7" }, "jmmeenlzakfnahg24fdekgvartnxyhuk": { "name": "libpciaccess", @@ -1106,7 +1191,72 @@ ], "hash": "7sczacvk3iwawxtj6ql5s5ditqlosej4" }, - "gd2gy46rmo2pidg44fftraeltfebinbk": { + "mkdto4oojobdzfsllxksopts5gmvfhm7": { + "name": "pkg-config", + "version": "0.29.2", + "arch": { + "platform": "linux", + "platform_os": "sles15", + "target": { + "name": "zen", + "vendor": "AuthenticAMD", + "features": [ + "abm", + "aes", + "avx", + "avx2", + "bmi1", + "bmi2", + "clflushopt", + "clzero", + "cx16", + "f16c", + "fma", + "fsgsbase", + "mmx", + "movbe", + "pclmulqdq", + "popcnt", + "rdseed", + "sse", + "sse2", + "sse4_1", + "sse4_2", + "sse4a", + "ssse3", + "xsavec", + "xsaveopt" + ], + "generation": 0, + "parents": [ + "x86_64_v3" + ] + } + }, + "compiler": { + "name": "aocc", + "version": "3.1.0" + }, + "namespace": "builtin", + "parameters": { + "build_system": "autotools", + "internal_glib": true, + "cflags": [], + "cppflags": [], + "cxxflags": [], + "fflags": [], + "ldflags": [], + "ldlibs": [] + }, + "external": { + "path": "/usr", + "module": null, + "extra_attributes": {} + }, + "package_hash": "gbg7cfatgrssz3uo55zzkox2fzkpr4san6eijcbszseublk6ohfa====", + "hash": "mkdto4oojobdzfsllxksopts5gmvfhm7" + }, + "gwd4wmhtxtm6kntzflnxns33dwcog5ka": { "name": "gromacs", "version": "2021.7", "arch": { @@ -1156,11 +1306,12 @@ "parameters": { "blas": false, "build_system": "cmake", - "build_type": "RelWithDebInfo", + "build_type": "Release", "cp2k": false, "cuda": false, "cycle_subcounters": false, "double": false, + "generator": "make", "hwloc": true, "ipo": false, "lapack": false, @@ -1180,7 +1331,7 @@ "ldflags": [], "ldlibs": [] }, - "package_hash": "iw57qmwmlu2wbuubma6jmqwrlzmeo5hyjbsbcccb4g4vs4tsvs3q====", + "package_hash": "b23cvnqjxmudxkhsi3m44khq725p2vplkcud725azie4n4kn7sra====", "dependencies": [ { "name": "cmake", @@ -1205,16 +1356,23 @@ "link" ] }, + { + "name": "gmake", + "hash": "flzxzb57l4icrcaljyphl6ggxh5iiddp", + "type": [ + "build" + ] + }, { "name": "hwloc", - "hash": "c3f5m2wp4yjdl43gkq3gka4j5yvd3dly", + "hash": "34sblxvvjqrqbeot7otjyjuxes6r53v6", "type": [ "build", "link" ] } ], - "hash": "gd2gy46rmo2pidg44fftraeltfebinbk" + "hash": "gwd4wmhtxtm6kntzflnxns33dwcog5ka" }, "3iapzflvv3gbvtl6ox6c7h3rhggr6k44": { "name": "cmake", @@ -1436,7 +1594,179 @@ "package_hash": "3k3lxxsmxktgkdnaosjgu44fyyvpypoujh6ovezzx6mlxhtoju4a====", "hash": "tavzo22u74dxtzkseqf45xdhkadhczuv" }, - "knrhdektvbmurkj36hv6wzupuhd5kdqc": { + "34sblxvvjqrqbeot7otjyjuxes6r53v6": { + "name": "hwloc", + "version": "2.9.1", + "arch": { + "platform": "linux", + "platform_os": "sles15", + "target": { + "name": "zen", + "vendor": "AuthenticAMD", + "features": [ + "abm", + "aes", + "avx", + "avx2", + "bmi1", + "bmi2", + "clflushopt", + "clzero", + "cx16", + "f16c", + "fma", + "fsgsbase", + "mmx", + "movbe", + "pclmulqdq", + "popcnt", + "rdseed", + "sse", + "sse2", + "sse4_1", + "sse4_2", + "sse4a", + "ssse3", + "xsavec", + "xsaveopt" + ], + "generation": 0, + "parents": [ + "x86_64_v3" + ] + } + }, + "compiler": { + "name": "cce", + "version": "13.0.0" + }, + "namespace": "builtin", + "parameters": { + "build_system": "autotools", + "cairo": false, + "cuda": false, + "gl": false, + "libs": [ + "shared", + "static" + ], + "libudev": false, + "libxml2": true, + "netloc": false, + "nvml": false, + "oneapi-level-zero": false, + "opencl": false, + "pci": true, + "rocm": false, + "cflags": [], + "cppflags": [], + "cxxflags": [], + "fflags": [], + "ldflags": [], + "ldlibs": [] + }, + "package_hash": "mycljz5ugpik6k3lijrscndbuem5s4pipg5lmtprxxeyiemldxva====", + "dependencies": [ + { + "name": "libpciaccess", + "hash": "jmmeenlzakfnahg24fdekgvartnxyhuk", + "type": [ + "build", + "link" + ] + }, + { + "name": "libxml2", + "hash": "yda44zyg3fzd3fnlbn6ubnbyw7xpwbvy", + "type": [ + "build", + "link" + ] + }, + { + "name": "ncurses", + "hash": "7sczacvk3iwawxtj6ql5s5ditqlosej4", + "type": [ + "build", + "link" + ] + }, + { + "name": "pkg-config", + "hash": "mvw3qvie44gn7mtpizzhl6v5mifdwfga", + "type": [ + "build" + ] + } + ], + "hash": "34sblxvvjqrqbeot7otjyjuxes6r53v6" + }, + "mvw3qvie44gn7mtpizzhl6v5mifdwfga": { + "name": "pkg-config", + "version": "0.29.2", + "arch": { + "platform": "linux", + "platform_os": "sles15", + "target": { + "name": "zen", + "vendor": "AuthenticAMD", + "features": [ + "abm", + "aes", + "avx", + "avx2", + "bmi1", + "bmi2", + "clflushopt", + "clzero", + "cx16", + "f16c", + "fma", + "fsgsbase", + "mmx", + "movbe", + "pclmulqdq", + "popcnt", + "rdseed", + "sse", + "sse2", + "sse4_1", + "sse4_2", + "sse4a", + "ssse3", + "xsavec", + "xsaveopt" + ], + "generation": 0, + "parents": [ + "x86_64_v3" + ] + } + }, + "compiler": { + "name": "cce", + "version": "13.0.0" + }, + "namespace": "builtin", + "parameters": { + "build_system": "autotools", + "internal_glib": true, + "cflags": [], + "cppflags": [], + "cxxflags": [], + "fflags": [], + "ldflags": [], + "ldlibs": [] + }, + "external": { + "path": "/usr", + "module": null, + "extra_attributes": {} + }, + "package_hash": "gbg7cfatgrssz3uo55zzkox2fzkpr4san6eijcbszseublk6ohfa====", + "hash": "mvw3qvie44gn7mtpizzhl6v5mifdwfga" + }, + "6wc4zlddzufpsikujnwu3shqtg7ycvbs": { "name": "trilinos", "version": "11.14.3", "arch": { @@ -1494,7 +1824,7 @@ "belos": true, "boost": false, "build_system": "cmake", - "build_type": "RelWithDebInfo", + "build_type": "Release", "chaco": false, "complex": false, "cuda": true, @@ -1514,6 +1844,7 @@ "explicit_template_instantiation": true, "float": false, "fortran": true, + "generator": "make", "gotype": "long_long", "gtest": false, "hdf5": false, @@ -1592,9 +1923,16 @@ "link" ] }, + { + "name": "gmake", + "hash": "flzxzb57l4icrcaljyphl6ggxh5iiddp", + "type": [ + "build" + ] + }, { "name": "kokkos-nvcc-wrapper", - "hash": "xilsqycop7lcypjpte7yasnm3ktn32mf", + "hash": "od7lo3kgpkymnm7pxbc26ab7cbglozbc", "type": [ "build", "link" @@ -1610,14 +1948,14 @@ }, { "name": "openmpi", - "hash": "2sadpxhifofykrdqzyl7u2fp6g3xp6q3", + "hash": "ezdiha6txgwwmpotw64noswkmb5vaouk", "type": [ "build", "link" ] } ], - "hash": "knrhdektvbmurkj36hv6wzupuhd5kdqc" + "hash": "6wc4zlddzufpsikujnwu3shqtg7ycvbs" }, "lcprmdh46gsehy644rjw3fydqjkiklub": { "name": "cmake", @@ -1769,7 +2107,7 @@ ], "hash": "dgsdxwxgjglpmngyhh22kl6tbf565f4g" }, - "xilsqycop7lcypjpte7yasnm3ktn32mf": { + "od7lo3kgpkymnm7pxbc26ab7cbglozbc": { "name": "kokkos-nvcc-wrapper", "version": "3.2.00", "arch": { @@ -1845,16 +2183,16 @@ }, { "name": "openmpi", - "hash": "2sadpxhifofykrdqzyl7u2fp6g3xp6q3", + "hash": "ezdiha6txgwwmpotw64noswkmb5vaouk", "type": [ "build", "link" ] } ], - "hash": "xilsqycop7lcypjpte7yasnm3ktn32mf" + "hash": "od7lo3kgpkymnm7pxbc26ab7cbglozbc" }, - "2sadpxhifofykrdqzyl7u2fp6g3xp6q3": { + "ezdiha6txgwwmpotw64noswkmb5vaouk": { "name": "openmpi", "version": "4.1.5", "arch": { @@ -1911,7 +2249,7 @@ "cxx": true, "cxx_exceptions": true, "fabrics": [ - "auto" + "ofi" ], "gpfs": false, "internal-hwloc": false, @@ -1937,7 +2275,7 @@ "ldflags": [], "ldlibs": [] }, - "package_hash": "y2xkr6rqy276zebbvszvek3kwnopvjbfdpnvqv7vku2bienc7bfq====", + "package_hash": "nmeupsigqhzfn64o6rq3tnwiostv6juj26c5dg4564xkoshzyzbq====", "dependencies": [ { "name": "cuda", @@ -1955,6 +2293,14 @@ "link" ] }, + { + "name": "libfabric", + "hash": "mjmgvubobyfeb2mbx3gz56wmrmucncxd", + "type": [ + "build", + "link" + ] + }, { "name": "numactl", "hash": "3uckq6izk7jrqrpo3iaxtgag7ksuoidl", @@ -1994,7 +2340,7 @@ }, { "name": "slurm", - "hash": "euzxwdz66hqbcxzvp6r6bqwrgrgd7sd2", + "hash": "cc5jrw7dp2cmvmykiegno4kodeazhco7", "type": [ "build", "link" @@ -2009,7 +2355,7 @@ ] } ], - "hash": "2sadpxhifofykrdqzyl7u2fp6g3xp6q3" + "hash": "ezdiha6txgwwmpotw64noswkmb5vaouk" }, "3q75mlfgtss5f62owgk3u6huownp7zsa": { "name": "hwloc", @@ -2129,6 +2475,77 @@ ], "hash": "3q75mlfgtss5f62owgk3u6huownp7zsa" }, + "mjmgvubobyfeb2mbx3gz56wmrmucncxd": { + "name": "libfabric", + "version": "1.15.2.0", + "arch": { + "platform": "linux", + "platform_os": "sles15", + "target": { + "name": "zen", + "vendor": "AuthenticAMD", + "features": [ + "abm", + "aes", + "avx", + "avx2", + "bmi1", + "bmi2", + "clflushopt", + "clzero", + "cx16", + "f16c", + "fma", + "fsgsbase", + "mmx", + "movbe", + "pclmulqdq", + "popcnt", + "rdseed", + "sse", + "sse2", + "sse4_1", + "sse4_2", + "sse4a", + "ssse3", + "xsavec", + "xsaveopt" + ], + "generation": 0, + "parents": [ + "x86_64_v3" + ] + } + }, + "compiler": { + "name": "gcc", + "version": "7.5.0" + }, + "namespace": "builtin", + "parameters": { + "build_system": "autotools", + "debug": false, + "fabrics": [ + "sockets", + "tcp", + "udp" + ], + "kdreg": false, + "cflags": [], + "cppflags": [], + "cxxflags": [], + "fflags": [], + "ldflags": [], + "ldlibs": [] + }, + "external": { + "path": "/opt/cray/libfabric/1.15.2.0", + "module": null, + "extra_attributes": {} + }, + "package_hash": "nss33uvhb6l34bm4ztcsffj7m6s6snfjsg6mqacfma7uots47lgq====", + "hash": "mjmgvubobyfeb2mbx3gz56wmrmucncxd" + }, "3uckq6izk7jrqrpo3iaxtgag7ksuoidl": { "name": "numactl", "version": "2.0.14", @@ -3164,9 +3581,9 @@ "package_hash": "322avg73iaksqj4urjsh3xk5xg2cda5tfldlxbryzcvox2nyc5ta====", "hash": "37y3voacikjbkxtsnx45ntroibkw5iqv" }, - "euzxwdz66hqbcxzvp6r6bqwrgrgd7sd2": { + "cc5jrw7dp2cmvmykiegno4kodeazhco7": { "name": "slurm", - "version": "22-05-7-1", + "version": "20.11.8", "arch": { "platform": "linux", "platform_os": "sles15", @@ -3213,13 +3630,13 @@ 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trilinos@13.4.1 ~fortran - intel_mpi: - ^cray-mpich + - ^openmpi%oneapi - intel_pckgs: - - gromacs@2021.7 + - gromacs@2023.1 ^cmake@3.25.2%gcc@7.5.0 - nvhpc_mpi: - ^cray-mpich - nvhpc_pckgs: diff --git a/env/sles15/sysconfigs/compilers.yaml b/env/sles15/sysconfigs/compilers.yaml index beaca5e..a02e2c6 100644 --- a/env/sles15/sysconfigs/compilers.yaml +++ b/env/sles15/sysconfigs/compilers.yaml @@ -7,6 +7,8 @@ compilers: - PrgEnv-cray/8.3.0 - cce/13.0.0 - libfabric/1.15.2.0 + - craype-x86-rome + - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta operating_system: sles15 paths: cc: cc @@ -23,6 +25,8 @@ compilers: - PrgEnv-gnu/8.3.0 - gcc/11.2.0 - libfabric/1.15.2.0 + - craype-x86-rome + - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta operating_system: sles15 paths: cc: cc @@ -37,6 +41,8 @@ compilers: flags: {} modules: - libfabric/1.15.2.0 + - craype-x86-rome + - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta operating_system: sles15 paths: cc: /usr/bin/gcc @@ -53,6 +59,8 @@ compilers: - PrgEnv-nvidia/8.3.0 - nvidia/20.9 - libfabric/1.15.2.0 + - craype-x86-rome + - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta operating_system: sles15 paths: cc: cc @@ -69,6 +77,8 @@ compilers: - PrgEnv-intel/8.3.0 - intel/2021.2.0 - libfabric/1.15.2.0 + - craype-x86-rome + - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta operating_system: sles15 paths: cc: cc @@ -85,6 +95,8 @@ compilers: - PrgEnv-intel/8.3.0 - intel-oneapi/2021.2.0 - libfabric/1.15.2.0 + - craype-x86-rome + - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta operating_system: sles15 paths: cc: cc @@ -101,6 +113,8 @@ compilers: - PrgEnv-aocc/8.3.0 - aocc/3.1.0 - libfabric/1.15.2.0 + - craype-x86-rome + - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta operating_system: sles15 paths: cc: cc diff --git a/env/sles15/sysconfigs/modules.yaml b/env/sles15/sysconfigs/modules.yaml index 0207b1c..13c1a4b 100644 --- a/env/sles15/sysconfigs/modules.yaml +++ b/env/sles15/sysconfigs/modules.yaml @@ -49,8 +49,7 @@ modules: environment: prepend_path: ${PACKAGE}_PATH: '{prefix}' - LIBRARY_PATH: '{prefix}/lib64/stubs' - LIBRARY_PATH: '{prefix}/targets/x86_64-linux/lib/stubs' + LIBRARY_PATH: '{prefix}/lib64/stubs:{prefix}/targets/x86_64-linux/lib/stubs' set: ${PACKAGE}_DIR: '{prefix}' ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' @@ -63,8 +62,7 @@ modules: ${PACKAGE}_DIR: '{prefix}' ${PACKAGE}_HOME: '{prefix}' ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib64' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib:{prefix}/lib64' ${PACKAGE}_PREFIX: '{prefix}' ${PACKAGE}_ROOT: '{prefix}' ${PACKAGE}_VERSION: '{version}' diff --git a/env/sles15/sysconfigs/packages.yaml b/env/sles15/sysconfigs/packages.yaml index 6a2d10c..e5c4f37 100644 --- a/env/sles15/sysconfigs/packages.yaml +++ b/env/sles15/sysconfigs/packages.yaml @@ -120,6 +120,8 @@ packages: externals: - prefix: /usr spec: gawk@4.2.1 + gcc: + require: '%gcc@7.5.0' gdbm: require: '%gcc@7.5.0' gettext: @@ -130,6 +132,7 @@ packages: - prefix: /usr spec: git@2.35.3~tcltk gmake: + require: '%gcc@7.5.0' buildable: false externals: - prefix: /usr @@ -201,6 +204,8 @@ packages: spec: netcdf-fortran@4.0.1 ninja: require: '%gcc@7.5.0' + numactl: + require: '%gcc@7.5.0' openblas: require: '%gcc@7.5.0' opengl: @@ -213,7 +218,8 @@ packages: spec: openmpi@4.0.5%nvhpc@20.9 require: - one_of: [ - "openmpi@4.1.5%gcc@7.5.0 schedulers=slurm fabrics=auto +pmi +cxx +cxx_exceptions +cuda +legacylaunchers", + "openmpi@4.1.5%gcc@7.5.0 schedulers=slurm fabrics=ofi +pmi +cxx +cxx_exceptions +cuda +legacylaunchers", + "openmpi@4.1.5%oneapi schedulers=slurm fabrics=ofi +pmi +cxx +cxx_exceptions +cuda +legacylaunchers", "openmpi@4.0.5%nvhpc@20.9" ] openssh: @@ -239,10 +245,18 @@ packages: require: '%gcc@7.5.0' python: require: '%gcc@7.5.0' + rdma-core: + buildable: false + externals: + - spec: rdma-core@31.0 + prefix: /usr readline: require: '%gcc@7.5.0' slurm: - require: '+pmix +hwloc +gtk +readline +restd +mariadb ^cups' + buildable: false + externals: + - spec: slurm@20.11.8 + prefix: /usr sqlite: require: '%gcc@7.5.0' tar: